7-bromo-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one

C20H19BrFN3O — CID 13450738

IUPAC7-bromo-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2F)c2cc(Br)ccc2N1C1CCNCC1
InChIInChI=1S/C20H19BrFN3O/c21-13-5-6-18-16(11-13)20(15-3-1-2-4-17(15)22)24-12-19(26)25(18)14-7-9-23-10-8-14/h1-6,11,14,23H,7-10,12H2
InChIKeyNYYYOANEUJSELQ-UHFFFAOYSA-N
MW416.29 g/mol
LogP3.52
Rot. Bonds2

About 7-bromo-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one

7-bromo-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one (PubChem CID 13450738) has the molecular formula C20H19BrFN3O and a molecular weight of 416.29 g/mol. Its IUPAC name is 7-bromo-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one
PubChem CID13450738
Molecular FormulaC20H19BrFN3O
Molecular Weight416.29 g/mol
Exact Mass415.07
IUPAC Name7-bromo-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2F)c2cc(Br)ccc2N1C1CCNCC1
InChIInChI=1S/C20H19BrFN3O/c21-13-5-6-18-16(11-13)20(15-3-1-2-4-17(15)22)24-12-19(26)25(18)14-7-9-23-10-8-14/h1-6,11,14,23H,7-10,12H2
InChIKeyNYYYOANEUJSELQ-UHFFFAOYSA-N
XLogP3.52
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one (CID 13450738) is 7-bromo-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one is O=C1CN=C(c2ccccc2F)c2cc(Br)ccc2N1C1CCNCC1.
What is the InChIKey of 7-bromo-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one?
The InChIKey is NYYYOANEUJSELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN3O/c21-13-5-6-18-16(11-13)20(15-3-1-2-4-17(15)22)24-12-19(26)25(18)14-7-9-23-10-8-14/h1-6,11,14,23H,7-10,12H2.
What are the key properties of 7-bromo-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one?
7-bromo-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one has a molecular weight of 416.29 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(2-fluorophenyl)-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 13450738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).